Quantum Espresso
Quantum Espresso is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials.
Availability / Target HPC systems
- parallel computers: main target machines
- throughput cluster Woody: might be useful for small systems, manually distributed phonon calculations
Notes on parallelization in general
- try to stick to one k-point / node
- do not use Hyperthreading (disabled on most systems of NHR@FAU anyways)
- e.g. Emmy, OpenMPI (3.1): mpirun –report-bindings –bind-to core –map-by ppr:1:core
- use image parallelization .e.g. for NEB / phonon calculation
- ask for help with parallelization of phonon calculation
- use gamma point version (KPOINTS GAMMA) instead of KPOINTS AUTOMATIC
- k-point parallelization
- 1 k-point per node .e.g. -npools #nnodes
- -npools must be a divisor of #MPI tasks
- -ndiag for #bands > 500 (use ELPA version, will be provided soon)
- -ntg 2,5,10 as a last resort only, and if nr3 < #MPI tasks
Sample job scripts
TBD
Further information
Mentors
- N.N., hpc-support@fau.de
- AG B. Meyer (Interdisciplinary Center for Molecular Materials)